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ENAMINE-ZINC03610625

 MMsINC code: MMs01523890
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H25N3O3/c1-22(18-13-7-9-15-8-5-6-12-17(15)18)20(27)25(21(28)24-22)14-19(26)23-16-10-3-2-4-11-16/h5-9,12-13,16H,2-4,10-11,14H2,1H3,(H,23,26)(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.65119  SlogP: 3.3672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600059  Sterimol/B1: 2.08041  Sterimol/B2: 4.51743  Sterimol/B3: 5.71811
  Sterimol/B4: 5.76374  Sterimol/L: 18.2372 
 
 Surface and Volume Properties
  Accessible surface: 640.644  Positive charged surface: 411.044  Negative charged surface: 220.695  Volume: 365.375
  Hydrophobic surface: 507.394  Hydrophilic surface: 133.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.